[(2-ethoxycarbonylcyclopropyl)-(4-methylphenyl)methyl] sulfite

C14H17O5S- — CID 91227835

IUPAC[(2-ethoxycarbonylcyclopropyl)-(4-methylphenyl)methyl] sulfite
SMILESCCOC(=O)C1CC1C(OS(=O)[O-])c1ccc(C)cc1
InChIInChI=1S/C14H18O5S/c1-3-18-14(15)12-8-11(12)13(19-20(16)17)10-6-4-9(2)5-7-10/h4-7,11-13H,3,8H2,1-2H3,(H,16,17)/p-1
InChIKeyDYJDKAPDMVMEIN-UHFFFAOYSA-M
MW297.35 g/mol
LogP2.05
Rot. Bonds6

About [(2-ethoxycarbonylcyclopropyl)-(4-methylphenyl)methyl] sulfite

[(2-ethoxycarbonylcyclopropyl)-(4-methylphenyl)methyl] sulfite (PubChem CID 91227835) has the molecular formula C14H17O5S- and a molecular weight of 297.35 g/mol. Its IUPAC name is [(2-ethoxycarbonylcyclopropyl)-(4-methylphenyl)methyl] sulfite.

Molecular Properties

Compound Name[(2-ethoxycarbonylcyclopropyl)-(4-methylphenyl)methyl] sulfite
PubChem CID91227835
Molecular FormulaC14H17O5S-
Molecular Weight297.35 g/mol
Exact Mass297.08
IUPAC Name[(2-ethoxycarbonylcyclopropyl)-(4-methylphenyl)methyl] sulfite
SMILESCCOC(=O)C1CC1C(OS(=O)[O-])c1ccc(C)cc1
InChIInChI=1S/C14H18O5S/c1-3-18-14(15)12-8-11(12)13(19-20(16)17)10-6-4-9(2)5-7-10/h4-7,11-13H,3,8H2,1-2H3,(H,16,17)/p-1
InChIKeyDYJDKAPDMVMEIN-UHFFFAOYSA-M
XLogP2.05
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

trans-ethyl (1S,2S)-2-(difluoromethyl)cyclopropane-1-carboxylate
CID 131213145
cis-ethyl (1R,2S)-2-[(1R)-1-(4-methylphenyl)sulfinyl-2-trimethylsilylethyl]cyclobutane-1-carboxylate
CID 102463367
[(4-methylphenyl)-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl] sulfite
CID 91505551
cis-ethyl (1S,2S)-2-[(4-methylphenoxy)methyl]cyclopropane-1-carboxylate
CID 142479617
2-(4-methylphenyl)propanoyl sulfite
CID 91617235
trans-ethyl (1S,2S)-2-[(1R)-1-(4-methylphenyl)sulfinyl-2-trimethylsilylethyl]cyclohexane-1-carboxylate
CID 101023111
[(4-methylphenyl)-phosphonomethyl] sulfite
CID 57111583
[cyclohexyl-(4-methylphenyl)methyl] 2-methylbutanoate
CID 59254174
ethyl 2-fluoro-2-(4-methylphenyl)acetate
CID 15712195
ethyl (2S)-2-cyano-2-(4-methylphenyl)acetate
CID 13004220
ethyl 2-aminocyclopropane-1-carboxylate
CID 53488445
2-O-ethyl 4-O-methyl (2S,4S,5R)-5-(4-methylphenyl)pyrrolidine-2,4-dicarboxylate
CID 102082922

Frequently Asked Questions

What is the IUPAC name of [(2-ethoxycarbonylcyclopropyl)-(4-methylphenyl)methyl] sulfite?
The IUPAC name of [(2-ethoxycarbonylcyclopropyl)-(4-methylphenyl)methyl] sulfite (CID 91227835) is [(2-ethoxycarbonylcyclopropyl)-(4-methylphenyl)methyl] sulfite.
What is the SMILES notation for [(2-ethoxycarbonylcyclopropyl)-(4-methylphenyl)methyl] sulfite?
The canonical SMILES for [(2-ethoxycarbonylcyclopropyl)-(4-methylphenyl)methyl] sulfite is CCOC(=O)C1CC1C(OS(=O)[O-])c1ccc(C)cc1.
What is the InChIKey of [(2-ethoxycarbonylcyclopropyl)-(4-methylphenyl)methyl] sulfite?
The InChIKey is DYJDKAPDMVMEIN-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H18O5S/c1-3-18-14(15)12-8-11(12)13(19-20(16)17)10-6-4-9(2)5-7-10/h4-7,11-13H,3,8H2,1-2H3,(H,16,17)/p-1.
What are the key properties of [(2-ethoxycarbonylcyclopropyl)-(4-methylphenyl)methyl] sulfite?
[(2-ethoxycarbonylcyclopropyl)-(4-methylphenyl)methyl] sulfite has a molecular weight of 297.35 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-ethoxycarbonylcyclopropyl)-(4-methylphenyl)methyl] sulfite is sourced from PubChem (CID 91227835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).